cis-j-113863 (Q27279784)

cis-1-[(1E)-1-Cycloocten-1-ylmethyl]-4-{[(2,7-dichloro-9H-xanthen-9-yl)carbonyl]amino}-1-ethylpiperidinium iodide (English)

14 October 2016

chemical formula

C₃₀H₃₇Cl₂IN₂O₂

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC[N+]1(CCC(CC1)NC(=O)C2C3=C(C=CC(=C3)Cl)OC4=C2C=C(C=C4)Cl)CC5=CCCCCCC5.[I-]

1 reference

cis-j-113863 (English)

14 October 2016

isomeric SMILES

CC[N@+]1(CC[C@@H](CC1)NC(=O)C2C3=C(C=CC(=C3)Cl)OC4=C2C=C(C=C4)Cl)C/C/5=C/CCCCCC5.[I-]

1 reference

cis-j-113863 (English)

InChI=1S/C30H36Cl2N2O2.HI/c1-2-34(20-21-8-6-4-3-5-7-9-21)16-14-24(15-17-34)33-30(35)29-25-18-22(31)10-12-27(25)36-28-13-11-23(32)19-26(28)29;/h8,10-13,18-19,24,29H,2-7,9,14-17,20H2,1H3;1H/b21-8+;/t24-,34+;

14 October 2016

Identifiers

InChI

1 reference

cis-j-113863 (English)

FOAFBMYSXIGAOX-KEKKVSGZSA-N

14 October 2016

InChIKey

1 reference

cis-j-113863 (English)

14 October 2016

1 reference

cis-j-113863 (English)

14 October 2016

1 reference

cis-1-[(1E)-1-Cycloocten-1-ylmethyl]-4-{[(2,7-dichloro-9H-xanthen-9-yl)carbonyl]amino}-1-ethylpiperidinium iodide (English)

14 October 2016

1 reference

cis-j-113863 (English)